Navigation

HEAS Data Platform · Materials Science Database

ThAl5Fe

Alexandria ALEX

Alex-ID: agm002249162 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ThAl5Fe
Alex-ID
agm002249162
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
130.97
ų
Cell a
4.2940
Å
Cell b
4.2940
Å
Cell c
7.1031
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAl5Fe
Fe
1.00 · 14.3%
Th
1.00 · 14.3%
Al
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
-0.3139
eV/atom
Corrected total energy
-36.8102
eV
Raw total energy
-36.8102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_3_spg123

Decomposition

Th2Al14Fe3 ThAl4Fe ThAl3

Computed at

2018-09-15 10:38:49

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002249162).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm002249162
data_agm002249162
_cell_length_a     4.29405
_cell_length_b     4.29405
_cell_length_c     7.10313
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.97355
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.68016 1.00000
  Al2 Al 0.00000 0.50000 0.68016 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.00000 0.50000 0.31984 1.00000
  Al5 Al 0.50000 0.00000 0.31984 1.00000
Get direct link